# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2023703'
loop_
_audit_author_name
_audit_author_address
'wei chen'
;nankai university
China
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2020-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Fe I N O7 P2, C3 H6 O'
_chemical_formula_sum            'C43 H40 Fe I N O8 P2'
_chemical_formula_weight         943.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.517(3)
_cell_length_b                   18.889(4)
_cell_length_c                   15.309(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.25(3)
_cell_angle_gamma                90
_cell_volume                     4153.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9424
_cell_measurement_theta_min      1.4181
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.824
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8121
_reflns_number_total             9816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+0.1665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.33055(2) -0.31548(2) 0.06224(2) 0.03906(11) Uani 1 1 d . . . . .
Fe1 Fe -0.32327(4) -0.18626(2) -0.00658(4) 0.02331(13) Uani 1 1 d . . . . .
P1 P -0.76098(7) -0.20622(6) -0.40034(7) 0.0316(2) Uani 1 1 d . . . . .
P2 P -0.30230(6) -0.07996(5) -0.06208(6) 0.0234(2) Uani 1 1 d . . . . .
O1 O -0.1801(2) -0.15552(16) 0.1768(2) 0.0420(7) Uani 1 1 d . . . . .
O2 O -0.40556(18) -0.13773(14) 0.12082(18) 0.0314(6) Uani 1 1 d . . . . .
O3 O -0.26600(17) -0.23503(13) -0.10450(18) 0.0292(6) Uani 1 1 d . . . . .
O4 O -0.6650(2) -0.24818(15) -0.36061(19) 0.0419(7) Uani 1 1 d . . . . .
O5 O -0.8330(2) -0.26471(16) -0.4007(2) 0.0500(8) Uani 1 1 d . . . . .
O6 O -0.7811(2) -0.20372(15) -0.50861(19) 0.0381(7) Uani 1 1 d . . . . .
O7 O -0.7632(2) -0.13971(15) -0.3539(2) 0.0385(7) Uani 1 1 d . . . . .
N1 N -0.4331(2) -0.21090(15) -0.1199(2) 0.0248(6) Uani 1 1 d . . . . .
C1 C -0.2336(3) -0.1687(2) 0.1022(3) 0.0311(8) Uani 1 1 d . . . . .
C2 C -0.4127(3) -0.15267(18) 0.0405(3) 0.0263(7) Uani 1 1 d . . . . .
C3 C -0.5094(3) -0.1467(2) -0.0376(2) 0.0283(8) Uani 1 1 d . . . . .
H3A H -0.555275 -0.164884 -0.014544 0.034 Uiso 1 1 calc R . . . .
H3B H -0.523379 -0.097219 -0.053560 0.034 Uiso 1 1 calc R . . . .
C4 C -0.5165(3) -0.18658(18) -0.1244(3) 0.0256(7) Uani 1 1 d . . . . .
C5 C -0.5962(3) -0.1979(2) -0.2024(3) 0.0287(8) Uani 1 1 d . . . . .
H5 H -0.653256 -0.180493 -0.205115 0.034 Uiso 1 1 calc R . . . .
C6 C -0.5896(3) -0.2360(2) -0.2770(3) 0.0300(8) Uani 1 1 d . . . . .
C7 C -0.5051(3) -0.2636(2) -0.2716(3) 0.0304(8) Uani 1 1 d . . . . .
H7 H -0.500630 -0.290664 -0.320477 0.036 Uiso 1 1 calc R . . . .
C8 C -0.4281(3) -0.24969(18) -0.1916(2) 0.0257(7) Uani 1 1 d . . . . .
C9 C -0.3326(3) -0.2775(2) -0.1760(3) 0.0339(9) Uani 1 1 d . . . . .
H9A H -0.327335 -0.326543 -0.156064 0.041 Uiso 1 1 calc R . . . .
H9B H -0.321448 -0.274738 -0.234129 0.041 Uiso 1 1 calc R . . . .
C10 C -0.1747(3) -0.2644(3) -0.0765(3) 0.0465(11) Uani 1 1 d . . . . .
H10A H -0.173220 -0.309852 -0.047872 0.070 Uiso 1 1 calc GR . . . .
H10B H -0.130707 -0.233412 -0.031921 0.070 Uiso 1 1 calc GR . . . .
H10C H -0.158677 -0.269751 -0.130902 0.070 Uiso 1 1 calc GR . . . .
C11 C -0.8925(3) -0.2563(2) -0.3497(3) 0.0389(10) Uani 1 1 d . . . . .
C12 C -0.8802(3) -0.3028(3) -0.2758(4) 0.0531(12) Uani 1 1 d . . . . .
H12 H -0.834219 -0.337488 -0.258873 0.064 Uiso 1 1 calc R . . . .
C13 C -0.9411(4) -0.2947(3) -0.2278(4) 0.0673(16) Uani 1 1 d . . . . .
H13 H -0.936163 -0.324870 -0.178150 0.081 Uiso 1 1 calc R . . . .
C14 C -1.0072(4) -0.2429(3) -0.2537(4) 0.0687(17) Uani 1 1 d . . . . .
H14 H -1.045689 -0.237263 -0.220086 0.082 Uiso 1 1 calc R . . . .
C15 C -1.0177(4) -0.1997(3) -0.3274(4) 0.0650(15) Uani 1 1 d . . . . .
H15 H -1.064690 -0.165840 -0.345338 0.078 Uiso 1 1 calc R . . . .
C16 C -0.9592(3) -0.2053(3) -0.3767(4) 0.0525(12) Uani 1 1 d . . . . .
H16 H -0.965345 -0.175090 -0.426704 0.063 Uiso 1 1 calc R . . . .
C17 C -0.7322(3) -0.1542(2) -0.5420(3) 0.0368(9) Uani 1 1 d . . . . .
C18 C -0.7625(3) -0.0845(2) -0.5549(3) 0.0436(10) Uani 1 1 d . . . . .
H18 H -0.812378 -0.070219 -0.539479 0.052 Uiso 1 1 calc R . . . .
C19 C -0.7174(5) -0.0370(3) -0.5909(4) 0.0696(16) Uani 1 1 d . . . . .
H19 H -0.737212 0.009786 -0.601676 0.083 Uiso 1 1 calc R . . . .
C20 C -0.6405(4) -0.0601(3) -0.6115(4) 0.0700(17) Uani 1 1 d . . . . .
H20 H -0.608400 -0.028011 -0.633973 0.084 Uiso 1 1 calc R . . . .
C21 C -0.6130(4) -0.1293(4) -0.5985(4) 0.0683(16) Uani 1 1 d . . . . .
H21 H -0.563840 -0.144497 -0.614379 0.082 Uiso 1 1 calc R . . . .
C22 C -0.6582(3) -0.1767(3) -0.5618(3) 0.0495(12) Uani 1 1 d . . . . .
H22 H -0.638319 -0.223509 -0.550643 0.059 Uiso 1 1 calc R . . . .
C23 C -0.2770(2) -0.00150(18) 0.0140(2) 0.0257(7) Uani 1 1 d . . . . .
C24 C -0.2897(3) -0.00109(19) 0.0998(3) 0.0277(8) Uani 1 1 d . . . . .
H24 H -0.315165 -0.040359 0.117855 0.033 Uiso 1 1 calc R . . . .
C25 C -0.2642(3) 0.0585(2) 0.1583(3) 0.0325(8) Uani 1 1 d . . . . .
H25 H -0.273554 0.059171 0.214819 0.039 Uiso 1 1 calc R . . . .
C26 C -0.2252(3) 0.1161(2) 0.1324(3) 0.0323(8) Uani 1 1 d . . . . .
H26 H -0.205968 0.154886 0.172496 0.039 Uiso 1 1 calc R . . . .
C27 C -0.2144(3) 0.1165(2) 0.0469(3) 0.0353(9) Uani 1 1 d . . . . .
H27 H -0.189774 0.156214 0.028880 0.042 Uiso 1 1 calc R . . . .
C28 C -0.2397(3) 0.0585(2) -0.0117(3) 0.0333(9) Uani 1 1 d . . . . .
H28 H -0.231940 0.059361 -0.069011 0.040 Uiso 1 1 calc R . . . .
C29 C -0.3990(2) -0.05142(18) -0.1682(2) 0.0246(7) Uani 1 1 d . . . . .
C30 C -0.4580(3) 0.0041(2) -0.1649(3) 0.0309(8) Uani 1 1 d . . . . .
H30 H -0.443583 0.030699 -0.110100 0.037 Uiso 1 1 calc R . . . .
C31 C -0.5378(3) 0.0194(2) -0.2433(3) 0.0403(10) Uani 1 1 d . . . . .
H31 H -0.576950 0.055735 -0.240190 0.048 Uiso 1 1 calc R . . . .
C32 C -0.5597(3) -0.0188(2) -0.3258(3) 0.0407(10) Uani 1 1 d . . . . .
H32 H -0.612849 -0.007835 -0.378035 0.049 Uiso 1 1 calc R . . . .
C33 C -0.5021(3) -0.0738(2) -0.3306(3) 0.0351(9) Uani 1 1 d . . . . .
H33 H -0.516436 -0.099548 -0.386068 0.042 Uiso 1 1 calc R . . . .
C34 C -0.4230(3) -0.09000(19) -0.2521(2) 0.0274(8) Uani 1 1 d . . . . .
H34 H -0.385247 -0.127294 -0.255392 0.033 Uiso 1 1 calc R . . . .
C35 C -0.1978(3) -0.07954(19) -0.0920(3) 0.0276(8) Uani 1 1 d . . . . .
C36 C -0.1123(3) -0.0901(2) -0.0182(3) 0.0389(9) Uani 1 1 d . . . . .
H36 H -0.109947 -0.097719 0.042675 0.047 Uiso 1 1 calc R . . . .
C37 C -0.0306(3) -0.0893(3) -0.0354(3) 0.0467(11) Uani 1 1 d . . . . .
H37 H 0.026246 -0.096681 0.014118 0.056 Uiso 1 1 calc R . . . .
C38 C -0.0331(3) -0.0779(3) -0.1241(4) 0.0573(13) Uani 1 1 d . . . . .
H38 H 0.021768 -0.077280 -0.135288 0.069 Uiso 1 1 calc R . . . .
C39 C -0.1162(3) -0.0675(4) -0.1962(4) 0.076(2) Uani 1 1 d . . . . .
H39 H -0.117568 -0.060049 -0.256712 0.092 Uiso 1 1 calc R . . . .
C40 C -0.1990(3) -0.0677(3) -0.1818(3) 0.0517(13) Uani 1 1 d . . . . .
H40 H -0.255153 -0.059997 -0.232041 0.062 Uiso 1 1 calc R . . . .
O8 O -0.0058(3) -0.0882(2) 0.4476(3) 0.0976(15) Uani 1 1 d . . . . .
C41 C -0.0376(4) -0.0123(3) 0.3176(5) 0.0794(18) Uani 1 1 d . . . . .
H41A H -0.076558 -0.029738 0.256471 0.119 Uiso 1 1 calc GR . . . .
H41B H 0.026521 -0.020988 0.327949 0.119 Uiso 1 1 calc GR . . . .
H41C H -0.047302 0.037719 0.320666 0.119 Uiso 1 1 calc GR . . . .
C42 C -0.0613(4) -0.0490(3) 0.3913(4) 0.0631(15) Uani 1 1 d . . . . .
C43 C -0.1567(4) -0.0378(3) 0.3897(4) 0.0683(16) Uani 1 1 d . . . . .
H43A H -0.161172 -0.058107 0.445307 0.102 Uiso 1 1 calc GR . . . .
H43B H -0.201236 -0.059975 0.334704 0.102 Uiso 1 1 calc GR . . . .
H43C H -0.169371 0.012074 0.388042 0.102 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Fe1 2.6779(7) . ?
Fe1 P2 2.2514(11) . ?
Fe1 O3 2.212(2) . ?
Fe1 N1 1.973(3) . ?
Fe1 C1 1.751(4) . ?
Fe1 C2 1.898(4) . ?
P1 O4 1.590(3) . ?
P1 O5 1.570(3) . ?
P1 O6 1.567(3) . ?
P1 O7 1.450(3) . ?
P2 C23 1.833(4) . ?
P2 C29 1.826(4) . ?
P2 C35 1.844(4) . ?
O1 C1 1.156(5) . ?
O2 C2 1.226(4) . ?
O3 C9 1.432(4) . ?
O3 C10 1.428(5) . ?
O4 C6 1.388(4) . ?
O5 C11 1.427(5) . ?
O6 C17 1.416(5) . ?
N1 C4 1.350(5) . ?
N1 C8 1.346(4) . ?
C2 C3 1.528(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.494(5) . ?
C4 C5 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 C7 1.384(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(5) . ?
C8 C9 1.504(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.386(6) . ?
C11 C16 1.359(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.407(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.353(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(6) . ?
C17 C22 1.361(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.412(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.401(5) . ?
C23 C28 1.395(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(5) . ?
C29 C34 1.400(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(6) . ?
C35 C40 1.386(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.362(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.357(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(6) . ?
C40 H40 0.9300 . ?
O8 C42 1.212(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.486(8) . ?
C42 C43 1.486(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 I1 174.31(3) . . ?
O3 Fe1 I1 88.55(7) . . ?
O3 Fe1 P2 87.89(7) . . ?
N1 Fe1 I1 88.83(8) . . ?
N1 Fe1 P2 94.53(9) . . ?
N1 Fe1 O3 75.01(11) . . ?
C1 Fe1 I1 86.26(12) . . ?
C1 Fe1 P2 90.80(13) . . ?
C1 Fe1 O3 110.16(14) . . ?
C1 Fe1 N1 172.76(15) . . ?
C1 Fe1 C2 90.45(17) . . ?
C2 Fe1 I1 90.55(11) . . ?
C2 Fe1 P2 94.35(11) . . ?
C2 Fe1 O3 159.26(13) . . ?
C2 Fe1 N1 84.26(14) . . ?
O5 P1 O4 102.29(18) . . ?
O6 P1 O4 101.66(16) . . ?
O6 P1 O5 99.27(18) . . ?
O7 P1 O4 115.90(16) . . ?
O7 P1 O5 117.54(17) . . ?
O7 P1 O6 117.41(17) . . ?
C23 P2 Fe1 120.54(12) . . ?
C23 P2 C35 99.04(16) . . ?
C29 P2 Fe1 114.30(11) . . ?
C29 P2 C23 103.44(16) . . ?
C29 P2 C35 106.36(16) . . ?
C35 P2 Fe1 111.33(12) . . ?
C9 O3 Fe1 113.1(2) . . ?
C10 O3 Fe1 124.5(2) . . ?
C10 O3 C9 111.0(3) . . ?
C6 O4 P1 127.6(2) . . ?
C11 O5 P1 121.8(3) . . ?
C17 O6 P1 118.9(2) . . ?
C4 N1 Fe1 117.2(2) . . ?
C8 N1 Fe1 123.2(2) . . ?
C8 N1 C4 119.6(3) . . ?
O1 C1 Fe1 174.2(4) . . ?
O2 C2 Fe1 131.1(3) . . ?
O2 C2 C3 117.2(3) . . ?
C3 C2 Fe1 111.7(2) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.3(3) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N1 C4 C3 112.2(3) . . ?
N1 C4 C5 121.5(3) . . ?
C5 C4 C3 126.3(3) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.3(3) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 O4 123.1(3) . . ?
C7 C6 O4 116.2(3) . . ?
C7 C6 C5 120.7(3) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 H7 121.2 . . ?
N1 C8 C7 122.1(3) . . ?
N1 C8 C9 114.7(3) . . ?
C7 C8 C9 123.1(3) . . ?
O3 C9 C8 108.0(3) . . ?
O3 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 O5 117.3(4) . . ?
C16 C11 O5 119.2(4) . . ?
C16 C11 C12 123.5(4) . . ?
C11 C12 H12 121.8 . . ?
C11 C12 C13 116.4(5) . . ?
C13 C12 H12 121.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 117.9(5) . . ?
C11 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C18 C17 O6 118.6(4) . . ?
C22 C17 O6 119.1(4) . . ?
C22 C17 C18 122.3(4) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(5) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 119.2(5) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 P2 121.9(3) . . ?
C28 C23 P2 119.3(3) . . ?
C28 C23 C24 118.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 P2 121.0(3) . . ?
C34 C29 P2 120.4(3) . . ?
C34 C29 C30 118.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C36 C35 P2 117.1(3) . . ?
C40 C35 P2 124.3(3) . . ?
C40 C35 C36 118.6(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(5) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 H40 120.2 . . ?
C39 C40 C35 119.6(4) . . ?
C39 C40 H40 120.2 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
O8 C42 C41 120.7(6) . . ?
O8 C42 C43 122.3(6) . . ?
C41 C42 C43 116.9(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 Fe1 C2 O2 75.4(3) . . . . ?
I1 Fe1 C2 C3 -102.2(2) . . . . ?
Fe1 P2 C23 C24 -14.2(4) . . . . ?
Fe1 P2 C23 C28 162.6(3) . . . . ?
Fe1 P2 C29 C30 108.7(3) . . . . ?
Fe1 P2 C29 C34 -63.3(3) . . . . ?
Fe1 P2 C35 C36 -63.5(3) . . . . ?
Fe1 P2 C35 C40 118.2(4) . . . . ?
Fe1 O3 C9 C8 26.4(4) . . . . ?
Fe1 N1 C4 C3 -2.4(4) . . . . ?
Fe1 N1 C4 C5 176.7(3) . . . . ?
Fe1 N1 C8 C7 -177.1(3) . . . . ?
Fe1 N1 C8 C9 4.1(4) . . . . ?
Fe1 C2 C3 C4 15.8(4) . . . . ?
P1 O4 C6 C5 19.0(6) . . . . ?
P1 O4 C6 C7 -160.4(3) . . . . ?
P1 O5 C11 C12 -115.3(4) . . . . ?
P1 O5 C11 C16 66.4(5) . . . . ?
P1 O6 C17 C18 -80.2(4) . . . . ?
P1 O6 C17 C22 100.8(4) . . . . ?
P2 Fe1 C2 O2 -101.7(3) . . . . ?
P2 Fe1 C2 C3 80.7(2) . . . . ?
P2 C23 C24 C25 176.1(3) . . . . ?
P2 C23 C28 C27 -175.7(3) . . . . ?
P2 C29 C30 C31 -172.0(3) . . . . ?
P2 C29 C34 C33 173.0(3) . . . . ?
P2 C35 C36 C37 -179.0(3) . . . . ?
P2 C35 C40 C39 179.0(5) . . . . ?
O2 C2 C3 C4 -162.1(3) . . . . ?
O3 Fe1 C2 O2 162.7(3) . . . . ?
O3 Fe1 C2 C3 -14.8(5) . . . . ?
O4 P1 O5 C11 122.0(3) . . . . ?
O4 P1 O6 C17 -77.7(3) . . . . ?
O4 C6 C7 C8 177.0(3) . . . . ?
O5 P1 O4 C6 -116.1(3) . . . . ?
O5 P1 O6 C17 177.6(3) . . . . ?
O5 C11 C12 C13 -178.5(4) . . . . ?
O5 C11 C16 C15 178.2(4) . . . . ?
O6 P1 O4 C6 141.5(3) . . . . ?
O6 P1 O5 C11 -133.8(3) . . . . ?
O6 C17 C18 C19 -177.4(4) . . . . ?
O6 C17 C22 C21 177.0(4) . . . . ?
O7 P1 O4 C6 13.0(4) . . . . ?
O7 P1 O5 C11 -6.2(4) . . . . ?
O7 P1 O6 C17 49.8(4) . . . . ?
N1 Fe1 C2 O2 164.2(4) . . . . ?
N1 Fe1 C2 C3 -13.4(2) . . . . ?
N1 C4 C5 C6 0.7(5) . . . . ?
N1 C8 C9 O3 -20.6(4) . . . . ?
C1 Fe1 C2 O2 -10.9(4) . . . . ?
C1 Fe1 C2 C3 171.5(3) . . . . ?
C2 C3 C4 N1 -8.5(4) . . . . ?
C2 C3 C4 C5 172.4(3) . . . . ?
C3 C4 C5 C6 179.6(3) . . . . ?
C4 N1 C8 C7 2.3(5) . . . . ?
C4 N1 C8 C9 -176.5(3) . . . . ?
C4 C5 C6 O4 -177.4(3) . . . . ?
C4 C5 C6 C7 1.9(6) . . . . ?
C5 C6 C7 C8 -2.4(6) . . . . ?
C6 C7 C8 N1 0.3(5) . . . . ?
C6 C7 C8 C9 179.0(4) . . . . ?
C7 C8 C9 O3 160.7(3) . . . . ?
C8 N1 C4 C3 178.1(3) . . . . ?
C8 N1 C4 C5 -2.8(5) . . . . ?
C10 O3 C9 C8 171.8(3) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C11 C16 C15 0.0(7) . . . . ?
C12 C13 C14 C15 2.0(9) . . . . ?
C13 C14 C15 C16 -2.3(9) . . . . ?
C14 C15 C16 C11 1.3(8) . . . . ?
C16 C11 C12 C13 -0.3(7) . . . . ?
C17 C18 C19 C20 -1.5(8) . . . . ?
C18 C17 C22 C21 -1.9(7) . . . . ?
C18 C19 C20 C21 2.0(9) . . . . ?
C19 C20 C21 C22 -2.4(9) . . . . ?
C20 C21 C22 C17 2.3(8) . . . . ?
C22 C17 C18 C19 1.5(7) . . . . ?
C23 P2 C29 C30 -24.2(3) . . . . ?
C23 P2 C29 C34 163.7(3) . . . . ?
C23 P2 C35 C36 64.4(3) . . . . ?
C23 P2 C35 C40 -113.9(4) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C24 C23 C28 C27 1.2(6) . . . . ?
C24 C25 C26 C27 2.5(6) . . . . ?
C25 C26 C27 C28 -2.1(6) . . . . ?
C26 C27 C28 C23 0.2(6) . . . . ?
C28 C23 C24 C25 -0.7(5) . . . . ?
C29 P2 C23 C24 115.1(3) . . . . ?
C29 P2 C23 C28 -68.2(3) . . . . ?
C29 P2 C35 C36 171.4(3) . . . . ?
C29 P2 C35 C40 -6.9(4) . . . . ?
C29 C30 C31 C32 -1.0(6) . . . . ?
C30 C29 C34 C33 0.8(5) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C29 -1.0(6) . . . . ?
C34 C29 C30 C31 0.2(5) . . . . ?
C35 P2 C23 C24 -135.6(3) . . . . ?
C35 P2 C23 C28 41.2(3) . . . . ?
C35 P2 C29 C30 -128.0(3) . . . . ?
C35 P2 C29 C34 59.9(3) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C36 C35 C40 C39 0.7(7) . . . . ?
C36 C37 C38 C39 -0.2(8) . . . . ?
C37 C38 C39 C40 0.4(10) . . . . ?
C38 C39 C40 C35 -0.7(10) . . . . ?
C40 C35 C36 C37 -0.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C
_database_code_depnum_ccdc_archive 'CCDC 2023704'
loop_
_audit_author_name
_audit_author_address
'wei chen'
;nankai university
China
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 Fe N2 O5 S, H2 O'
_chemical_formula_sum            'C18 H20 Fe N2 O6 S'
_chemical_formula_weight         448.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2237(4)
_cell_length_b                   10.2873(5)
_cell_length_c                   11.9807(5)
_cell_angle_alpha                94.416(4)
_cell_angle_beta                 100.835(4)
_cell_angle_gamma                107.189(4)
_cell_volume                     941.49(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.0200
_cell_measurement_theta_min      2.6310
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9296
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.748
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368216000
_diffrn_orient_matrix_UB_12      -0.0503631000
_diffrn_orient_matrix_UB_13      -0.0173449000
_diffrn_orient_matrix_UB_21      -0.0562764000
_diffrn_orient_matrix_UB_22      -0.0132358000
_diffrn_orient_matrix_UB_23      -0.0551410000
_diffrn_orient_matrix_UB_31      0.0636223000
_diffrn_orient_matrix_UB_32      0.0510235000
_diffrn_orient_matrix_UB_33      -0.0191331000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3479
_reflns_number_total             3735
_reflns_odcompleteness_completeness 96.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+0.6065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0744
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6B
 0.85 with sigma of 0.005
3.a Free rotating group:
 H6A(H6B)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,
 H18C)
3.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65042(3) 0.82864(2) 0.22963(2) 0.01396(9) Uani 1 1 d . . . . .
S1 S 0.93116(5) 0.98375(4) 0.31340(4) 0.01954(11) Uani 1 1 d . . . . .
O1 O 0.30880(18) 0.63389(15) 0.12114(13) 0.0334(3) Uani 1 1 d . . . . .
O2 O 0.56221(17) 1.05474(13) 0.13127(11) 0.0263(3) Uani 1 1 d . . . . .
O3 O 0.44644(17) 0.93287(14) 0.35888(11) 0.0265(3) Uani 1 1 d . . . . .
O4 O 0.78062(18) 0.42077(13) 0.56137(10) 0.0235(3) Uani 1 1 d . . . . .
H4 H 0.802345 0.354614 0.532653 0.035 Uiso 1 1 calc GR . . . .
O5 O 0.75399(15) 0.54858(12) 0.18332(10) 0.0182(3) Uani 1 1 d . . . . .
N1 N 0.70541(17) 0.68282(14) 0.32724(11) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.81954(18) 0.82579(14) 0.12187(12) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.4444(2) 0.70886(18) 0.16112(15) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.5983(2) 0.96521(18) 0.16803(14) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.5529(2) 0.87223(17) 0.35592(14) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.6325(2) 0.82644(18) 0.46509(14) 0.0190(3) Uani 1 1 d . . . . .
H4A H 0.732247 0.901422 0.508310 0.023 Uiso 1 1 calc R . . . .
H4B H 0.547280 0.803194 0.512420 0.023 Uiso 1 1 calc R . . . .
C5 C 0.6889(2) 0.70469(17) 0.43772(14) 0.0157(3) Uani 1 1 d . . . . .
C6 C 0.7198(2) 0.62084(17) 0.51825(14) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.7579(2) 0.50271(17) 0.48152(14) 0.0168(3) Uani 1 1 d . . . . .
C8 C 0.7645(2) 0.47216(17) 0.36723(14) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.7441(2) 0.56932(17) 0.29529(14) 0.0151(3) Uani 1 1 d . . . . .
C10 C 0.9268(2) 0.5559(2) 0.16771(16) 0.0252(4) Uani 1 1 d . . . . .
H10A H 0.919565 0.520718 0.089712 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.974324 0.501927 0.218515 0.038 Uiso 1 1 calc GR . . . .
H10C H 1.001094 0.649745 0.184546 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.7812(3) 0.33698(18) 0.32282(15) 0.0231(4) Uani 1 1 d . . . . .
H11A H 0.899317 0.337614 0.348608 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.751057 0.323194 0.240434 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.704000 0.263864 0.351086 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.7107(2) 0.65211(19) 0.64123(14) 0.0212(4) Uani 1 1 d . . . . .
H12A H 0.791365 0.741361 0.673547 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.740441 0.584172 0.684129 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.594478 0.650768 0.644488 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.9696(2) 0.91371(17) 0.18709(15) 0.0185(3) Uani 1 1 d . . . . .
C14 C 1.1270(2) 0.9424(2) 0.15137(17) 0.0251(4) Uani 1 1 d . . . . .
H14 H 1.230757 0.999950 0.198372 0.030 Uiso 1 1 calc R . . . .
C15 C 1.1223(3) 0.8817(2) 0.04301(17) 0.0280(4) Uani 1 1 d . . . . .
H15 H 1.224850 0.897617 0.016563 0.034 Uiso 1 1 calc R . . . .
C16 C 0.9667(3) 0.7977(2) -0.02609(16) 0.0261(4) Uani 1 1 d . . . . .
H16 H 0.963791 0.759755 -0.099737 0.031 Uiso 1 1 calc R . . . .
C17 C 0.8143(2) 0.77010(18) 0.01506(15) 0.0203(4) Uani 1 1 d . . . . .
C18 C 0.6416(3) 0.6814(2) -0.05461(15) 0.0256(4) Uani 1 1 d . . . . .
H18A H 0.594088 0.606969 -0.014412 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.655691 0.645187 -0.127171 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.563593 0.734888 -0.067166 0.038 Uiso 1 1 calc GR . . . .
O6 O 0.8306(2) 0.18066(15) 0.53909(13) 0.0302(3) Uani 1 1 d D . . . .
H6A H 0.904095 0.156169 0.564348 0.036 Uiso 1 1 d . . . . .
H6B H 0.745231 0.142638 0.568637 0.036 Uiso 1 1 d DG . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S1 2.3640(5) . ?
Fe1 N1 2.0723(14) . ?
Fe1 N2 2.0726(14) . ?
Fe1 C1 1.7746(18) . ?
Fe1 C2 1.7603(18) . ?
Fe1 C3 1.9230(17) . ?
S1 C13 1.7482(17) . ?
O1 C1 1.141(2) . ?
O2 C2 1.142(2) . ?
O3 C3 1.220(2) . ?
O4 C7 1.346(2) . ?
O5 C9 1.3634(19) . ?
O5 C10 1.449(2) . ?
N1 C5 1.364(2) . ?
N1 C9 1.345(2) . ?
N2 C13 1.349(2) . ?
N2 C17 1.349(2) . ?
C3 C4 1.522(2) . ?
C4 C5 1.493(2) . ?
C5 C6 1.380(2) . ?
C6 C7 1.401(2) . ?
C6 C12 1.504(2) . ?
C7 C8 1.396(2) . ?
C8 C9 1.396(2) . ?
C8 C11 1.504(2) . ?
C13 C14 1.395(2) . ?
C14 C15 1.385(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.392(3) . ?
C17 C18 1.489(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 S1 89.84(4) . . ?
N1 Fe1 N2 97.48(5) . . ?
N2 Fe1 S1 69.81(4) . . ?
C1 Fe1 S1 176.99(6) . . ?
C1 Fe1 N1 90.08(7) . . ?
C1 Fe1 N2 107.23(7) . . ?
C1 Fe1 C3 89.56(7) . . ?
C2 Fe1 S1 88.09(6) . . ?
C2 Fe1 N1 170.40(6) . . ?
C2 Fe1 N2 90.61(6) . . ?
C2 Fe1 C1 92.47(8) . . ?
C2 Fe1 C3 87.98(7) . . ?
C3 Fe1 S1 93.42(5) . . ?
C3 Fe1 N1 82.78(6) . . ?
C3 Fe1 N2 163.21(7) . . ?
C13 S1 Fe1 79.45(6) . . ?
C9 O5 C10 114.01(13) . . ?
C5 N1 Fe1 113.10(10) . . ?
C9 N1 Fe1 129.40(11) . . ?
C9 N1 C5 117.39(14) . . ?
C13 N2 Fe1 100.45(10) . . ?
C17 N2 Fe1 138.96(12) . . ?
C17 N2 C13 120.50(15) . . ?
O1 C1 Fe1 176.76(16) . . ?
O2 C2 Fe1 177.63(15) . . ?
O3 C3 Fe1 129.11(13) . . ?
O3 C3 C4 119.48(15) . . ?
C4 C3 Fe1 111.35(11) . . ?
C5 C4 C3 110.94(13) . . ?
N1 C5 C4 114.68(14) . . ?
N1 C5 C6 123.16(15) . . ?
C6 C5 C4 122.16(15) . . ?
C5 C6 C7 117.72(15) . . ?
C5 C6 C12 121.95(15) . . ?
C7 C6 C12 120.31(15) . . ?
O4 C7 C6 116.02(15) . . ?
O4 C7 C8 123.30(15) . . ?
C8 C7 C6 120.63(15) . . ?
C7 C8 C11 121.26(15) . . ?
C9 C8 C7 116.70(15) . . ?
C9 C8 C11 121.92(15) . . ?
O5 C9 C8 120.12(14) . . ?
N1 C9 O5 115.73(14) . . ?
N1 C9 C8 124.07(15) . . ?
N2 C13 S1 110.13(12) . . ?
N2 C13 C14 122.00(16) . . ?
C14 C13 S1 127.85(15) . . ?
C15 C14 C13 117.25(18) . . ?
C16 C15 C14 120.58(17) . . ?
C15 C16 C17 119.67(17) . . ?
N2 C17 C16 119.82(17) . . ?
N2 C17 C18 117.41(15) . . ?
C16 C17 C18 122.77(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.792
